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NaHg3F6

Alexandria ALEX

Alex-ID: agm003568622 · Space group: R-3 (#148)

Basic Information

Formula
NaHg3F6
Alex-ID
agm003568622
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
346.91
ų
Cell a
7.0312
Å
Cell b
7.0312
Å
Cell c
7.0312
Å
α angle
92.06
°
β angle
92.06
°
γ angle
92.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg3F6
Na
2.00 · 10.0%
Hg
6.00 · 30.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-1.8443
eV/atom
Corrected total energy
-58.7368
eV
Raw total energy
-58.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
4.0719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

NaHgF3 HgF HgF2

Computed at

2022-03-29 05:34:24.074854

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003568622).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003568622
data_agm003568622
_cell_length_a     7.03115
_cell_length_b     7.03115
_cell_length_c     7.03115
_cell_angle_alpha  92.06230
_cell_angle_beta   92.06230
_cell_angle_gamma  92.06230
_cell_volume       346.90771
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.43662 0.93038 0.74714 1.00000
  Hg2 Hg 0.93038 0.74714 0.43662 1.00000
  Hg3 Hg 0.25286 0.56338 0.06962 1.00000
  Hg4 Hg 0.74714 0.43662 0.93038 1.00000
  Hg5 Hg 0.06962 0.25286 0.56338 1.00000
  Hg6 Hg 0.56338 0.06962 0.25286 1.00000
  F1 F 0.31292 0.90768 0.07025 1.00000
  F2 F 0.09232 0.92975 0.68708 1.00000
  F3 F 0.59763 0.81429 0.46628 1.00000
  F4 F 0.92975 0.68708 0.09232 1.00000
  F5 F 0.46628 0.59763 0.81429 1.00000
  F6 F 0.18571 0.53372 0.40237 1.00000
  F7 F 0.81429 0.46628 0.59763 1.00000
  F8 F 0.53372 0.40237 0.18571 1.00000
  F9 F 0.07025 0.31292 0.90768 1.00000
  F10 F 0.40237 0.18571 0.53372 1.00000
  F11 F 0.90768 0.07025 0.31292 1.00000
  F12 F 0.68708 0.09232 0.92975 1.00000
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